3 code implementations • 28 Jan 2018 • Justin S. Smith, Ben Nebgen, Nicholas Lubbers, Olexandr Isayev, Adrian E. Roitberg
In this work, we present a fully automated approach for the generation of datasets with the intent of training universal ML potentials.
no code implementations • 16 Aug 2017 • Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy.
1 code implementation • 27 Oct 2016 • Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
Deep learning is revolutionizing many areas of science and technology, especially image, text and speech recognition.
Chemical Physics